Property |
Experiment |
Calculated |
Comparison |
Energies Entropies |
Enthalpy 298.15K  |
x |
|
|
Enthalpy 0K  |
x |
|
|
Energy 0K |
|
844 |
|
Energy 298.15K |
|
773 |
|
Atomization Enthalpy 298.15K |
x | 51 | x |
Atomization Enthalpy 0K |
x | 53 | x |
Entropy (298.15K)  |
x | 25 | x |
Entropy at any temperature |
|
25 |
|
Integrated Heat Capacity  |
x | 25 | x |
Heat Capacity (Cp)  |
x | 25 | x |
Nuclear Repulsion Energy |
|
822 |
|
HOMO-LUMO Energies  |
|
687 |
|
Barriers to Internal Rotation  |
| 0 | |
Geometries |
Cartesians |
x | 778 |
|
Internal Coordinates  |
x | 778 | x |
Products of moments of inertia  |
x | 791 | x |
Rotational Constants  |
x | 801 | x |
Point Group |
| 828 | |
Vibrations |
Vibrational Frequencies  |
fun. har. | 797 | x |
Vibrational Intensities |
x | 1303 | x |
Zero-point energies |
x | 797 | x |
Vibrational scaling factors |
x |
Anharmonic frequencies and constants |
|
|
|
Raman frequencies and intensities |
|
421 |
|
Electronic States |
Electronic states |
x |
0 |
|
Electrostatics |
Atom charges |
|
429 |
|
Dipole  |
x | 549 | x |
Quadrupole  |
| 400 | |
Polarizability  |
x | 503 | x |
Other results |
Spin |
|
0 |
|
Number of basis functions |
|
107 |
|
Conformations |
|
1 |
|